Molecule

ID:40078

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrN₂O
Molecular Mass
251.07938
Exact Mass
249.97417485
Charge
0
InChI
InChI=1S/C10H7BrN2O/c11-8-6-9(14)12-13-10(8)7-4-2-1-3-5-7/h1-6H,(H,12,14)
InChIKey
YMKYEOKAMFRYQC-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(=O)[nH]nc1c1ccccc1
Isomeric Smiles
n1c(c(cc(=O)[nH]1)Br)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.259612
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1853092
LogD (pH = 7.4)
2.1801007
Log P
2.1853762
Molar Refractivity
58.3127
Polarizability
21.401184
Polar Surface Area
41.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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